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SIAL-ZINC02597793

 MMsINC code: MMs03914671
Type: Neutral
Formula: C7H11N5O2S
SMILES:   s1cc(nc1CC(=O)NN)CC(=O)NN
InChI:   InChI=1/C7H11N5O2S/c8-11-5(13)1-4-3-15-7(10-4)2-6(14)12-9/h3H,1-2,8-9H2,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=88.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.264 g/mol  logS: -0.82629  SlogP: -1.79216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05863  Sterimol/B1: 2.17086  Sterimol/B2: 2.3748  Sterimol/B3: 4.15273
  Sterimol/B4: 6.90832  Sterimol/L: 12.9462 
 
 Surface and Volume Properties
  Accessible surface: 435.756  Positive charged surface: 284.22  Negative charged surface: 151.536  Volume: 194.125
  Hydrophobic surface: 172.559  Hydrophilic surface: 263.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.